1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol

C19H18FN5O — CID 20593866

IUPAC1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol
SMILESNc1nc(C#CC2(O)CCCCC2)nc2nc(-c3cccc(F)c3)[nH]c12
InChIInChI=1S/C19H18FN5O/c20-13-6-4-5-12(11-13)17-24-15-16(21)22-14(23-18(15)25-17)7-10-19(26)8-2-1-3-9-19/h4-6,11,26H,1-3,8-9H2,(H3,21,22,23,24,25)
InChIKeyRJWGEVSXTOUJDI-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.79
Rot. Bonds1

About 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol

1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol (PubChem CID 20593866) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol
PubChem CID20593866
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol
SMILESNc1nc(C#CC2(O)CCCCC2)nc2nc(-c3cccc(F)c3)[nH]c12
InChIInChI=1S/C19H18FN5O/c20-13-6-4-5-12(11-13)17-24-15-16(21)22-14(23-18(15)25-17)7-10-19(26)8-2-1-3-9-19/h4-6,11,26H,1-3,8-9H2,(H3,21,22,23,24,25)
InChIKeyRJWGEVSXTOUJDI-UHFFFAOYSA-N
XLogP2.79
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593876
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
CID 22133910
1-[2-[6-amino-8-(3-fluorophenyl)-9-(2-methylpropyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 18515706
1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133945
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
CID 23579509
3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 23579513
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
CID 22133960
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol
CID 20593856
1-[2-[4-amino-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-6-yl]ethynyl]cyclopentan-1-ol
CID 68546048
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
CID 20593855

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol (CID 20593866) is 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol is Nc1nc(C#CC2(O)CCCCC2)nc2nc(-c3cccc(F)c3)[nH]c12.
What is the InChIKey of 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is RJWGEVSXTOUJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-13-6-4-5-12(11-13)17-24-15-16(21)22-14(23-18(15)25-17)7-10-19(26)8-2-1-3-9-19/h4-6,11,26H,1-3,8-9H2,(H3,21,22,23,24,25).
What are the key properties of 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol?
1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 351.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 20593866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).